smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=COS(=O)(=O)C#C | C#CS(=O)(=O)OC=COC | false | CCCCCC(C)(C)CC | 162.166 | 34.9868 | 0.0411 | 4 | 0 | 16 | 52.6 | |
COC1=C(C=CO)C=NS1 | COc1sncc1C=CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 40.3288 | 1.6804 | 4 | 1 | 17 | 42.35 |
NCCC1=C(Cl)C(N)=NO1 | NCCc1onc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 161.592 | 38.6838 | 0.4114 | 4 | 2 | 18 | 78.07 |
OC1=C(SN=C1C=O)C#C | C#Cc1snc(C=O)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.162 | 37.1013 | 0.6425 | 4 | 1 | 13 | 50.19 |
CN1C(=O)C2CCN2C1=S | CN1C(=O)C2CCN2C1=S | true | CC1C(C)C2CCC2C1C | O=C1NC(=S)N2CCC12 | 156.21 | 40.479 | -0.1824 | 2 | 0 | 18 | 23.55 |
CC(C)C1NC2=NSC=C12 | CC(C)C1Nc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CN2 | 154.238 | 43.3157 | 2.2657 | 3 | 1 | 20 | 24.92 |
CCC1=NOC(=O)C=C1Cl | CCc1noc(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccno1 | 159.572 | 37.161 | 1.2506 | 3 | 0 | 16 | 43.1 |
OCC1=NSC(CC=C)=N1 | C=CCc1nc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 39.7328 | 0.7589 | 4 | 1 | 18 | 46.01 |
CN1N=CC(=C)CS1(=O)=O | C=C1C=NN(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=NNS(=O)(=O)C1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
CC1C(O)CCN1C(N)=S | CC1C(O)CCN1C(N)=S | true | CC(C)C1CCC(C)C1C | C1CCNC1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.49 |
CC1C(CS1(=O)=O)C(N)=O | CC1C(C(N)=O)CS1(=O)=O | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCC1 | 163.198 | 35.9332 | -1.0952 | 3 | 1 | 19 | 77.23 |
CNC(C#C)S(=O)(=O)NC | C#CC(NC)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 162.214 | 39.6602 | -1.2857 | 3 | 2 | 20 | 58.2 | |
CNC1C2ONS(=O)(=O)C12 | CNC1C2ONS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NOC2CC21 | 164.186 | 33.5642 | -1.8102 | 4 | 2 | 18 | 67.43 |
CN1CCC2=C1C(C)=CS2 | Cc1csc2c1N(C)CC2 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)CCN2 | 153.25 | 46.03 | 2.04882 | 2 | 0 | 21 | 3.24 |
CC1=CC2=CSN=C2C1N | CC1=Cc2csnc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2csnc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
OC1=C(C=C)C(=NS1)C#N | C=Cc1c(C#N)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.178 | 38.5848 | 1.36338 | 4 | 1 | 14 | 56.91 |
CC1OC1CC1=NSN=C1 | CC1OC1Cc1cnsn1 | false | CC1CC1CC1CCCC1 | c1nsnc1CC1CO1 | 156.21 | 37.948 | 0.8679 | 4 | 0 | 18 | 38.31 |
COC1CC1(N)S(N)(=O)=O | COC1CC1(N)S(N)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 95.41 |
CC1=C(C=CS1)C(=O)C#N | Cc1sccc1C(=O)C#N | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.19 | 38.9995 | 1.7628 | 3 | 0 | 15 | 40.86 |
NCCC(=C)NC(=S)NO | C=C(CCN)NC(=S)NO | false | CCCC(C)CC(C)CC | 161.23 | 43.4673 | -0.2978 | 3 | 4 | 21 | 70.31 | |
O=C1NC=CCCS1(=O)=O | O=C1NC=CCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1NC=CCCS1(=O)=O | 161.182 | 36.0755 | 0.0282 | 3 | 1 | 17 | 63.24 |
CCC=CCOS(C)(=O)=O | CCC=CCOS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
CC(N)C(=C)C1=NC=CS1 | C=C(c1nccs1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 154.238 | 44.7974 | 1.5035 | 3 | 1 | 20 | 38.91 |
COC1=CSN=C1C(C)N | COc1csnc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
COC=C1OCCS1(=O)=O | COC=C1OCCS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OCCS1(=O)=O | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
OCC#CC1=CSC(O)=C1 | OCC#Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.19 | 39.9476 | 0.7975 | 3 | 2 | 16 | 40.46 |
CC(CC1=CSN=N1)C=O | CC(C=O)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 156.21 | 38.841 | 0.9156 | 4 | 0 | 18 | 42.85 |
O=S1(=O)NC=COC1C#C | C#CC1OC=CNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)COC=CN1 | 159.166 | 34.9015 | -0.6335 | 3 | 1 | 15 | 55.4 |
CN=C1C=C(SN1O)C=C | C=Cc1cc(=NC)n(O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 156.21 | 41.0715 | 0.9604 | 4 | 1 | 18 | 37.52 |
N=C1NC(=S)N2CC12C=O | N=C1NC(=S)N2CC12C=O | true | CCC12CC1C(C)CC2C | N=C1NC(=S)N2CC12 | 155.182 | 38.9614 | -0.89493 | 3 | 2 | 15 | 55.96 |
CCC1ON=CCS1(=O)=O | CCC1ON=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=NOC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
CC1CN1C1=CSC=C1O | CC1CN1c1cscc1O | false | CC1CCCC1C1CC1C | c1cc(N2CC2)cs1 | 155.222 | 42.7918 | 1.6622 | 3 | 1 | 19 | 23.24 |
OC1=CC(Cl)=CN1CC=C | C=CCn1cc(Cl)cc1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.6 | 41.3038 | 2.0331 | 2 | 1 | 18 | 25.16 |
NCC(=C)OCS(N)(=O)=O | C=C(CN)OCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.202 | 37.2536 | -1.2786 | 4 | 2 | 20 | 95.41 | |
CCOCC1=CSN=C1N | CCOCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.8564 | 1.2618 | 4 | 1 | 20 | 48.14 |
O=S1(=O)CCC1(C#C)C#N | C#CC1(C#N)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 155.178 | 35.5808 | -0.29952 | 3 | 0 | 15 | 57.93 |
O=C1CC(N1)C1=NSC=N1 | O=C1CC(c2ncsn2)N1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2ncsn2)N1 | 155.182 | 35.4097 | 0.0991 | 4 | 1 | 15 | 54.88 |
O=S1(=O)CC2OCCNC12 | O=S1(=O)CC2OCCNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2OCCNC21 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
NC(=S)NC1CC(C1)C=C | C=CC1CC(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C1 | C1CCC1 | 156.254 | 46.6301 | 0.7842 | 1 | 2 | 22 | 38.05 |
CC1=C(Cl)C(C)=C(N1)C=C | C=Cc1[nH]c(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.628 | 45.3677 | 2.92794 | 0 | 1 | 20 | 15.79 |
CN1C=CC(NC1=S)C#N | CN1C=CC(C#N)NC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 153.21 | 42.0377 | 0.21218 | 2 | 1 | 17 | 39.06 |
CC#CC(=C)C1=CN=NS1 | C=C(C#CC)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
NC1C=CNS(=O)(=O)C=C1 | NC1C=CNS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCC=CN1 | 160.198 | 38.3109 | -0.7259 | 3 | 2 | 18 | 72.19 |
CS(=O)(=O)OCC1(N)CC1 | CS(=O)(=O)OCC1(N)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
CC1=C(Cl)C(=O)NC=C1N | Cc1c(N)c[nH]c(=O)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 158.588 | 41.2221 | 0.91892 | 2 | 2 | 17 | 58.88 |
CN(CC1=CSC=N1)N=C | C=NN(C)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 43.13 | 1.1905 | 4 | 0 | 19 | 28.49 |
C=CC1=C(C=NS1)N1CC1 | C=Cc1sncc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1N1CC1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 15.9 |
CC1OC1C1=CNC(=N)S1 | CC1OC1c1c[nH]c(=N)s1 | false | CC1CCC(C2CC2C)C1 | N=c1[nH]cc(C2CO2)s1 | 156.21 | 37.8124 | 1.01547 | 3 | 2 | 18 | 52.17 |
ClC1=CC=C(C=C1Cl)C#N | N#Cc1ccc(Cl)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 172.014 | 41.177 | 2.86508 | 1 | 0 | 13 | 23.79 |
O=C1NC2=C(CCNC2)S1 | O=c1[nH]c2c(s1)CCNC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CCNC2 | 156.21 | 40.3504 | 0.0821 | 3 | 2 | 18 | 44.89 |
CC(O)C1=CC(C=C)=NS1 | C=Cc1cc(C(C)O)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.222 | 42.8388 | 1.8394 | 3 | 1 | 19 | 33.12 |
CNN(C=O)C1=CSN=C1 | CNN(C=O)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 39.7167 | 0.2403 | 4 | 1 | 17 | 45.23 |
OC1CCC2=C1C(=O)SN2 | O=c1s[nH]c2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2c1CCC2 | 157.194 | 38.2205 | 0.416 | 3 | 2 | 17 | 53.09 |
COCC1=C(SC=C1)C#C | C#Cc1sccc1COC | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 42.967 | 1.8758 | 2 | 0 | 18 | 9.23 |
CC1=CN=CC=C(Cl)C1=O | Cc1cnccc(Cl)c1=O | false | CC1CCCCC(C)C1C | O=c1cccncc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
ClC1=CC=CC(=N)OC1=O | N=c1cccc(Cl)c(=O)o1 | false | CC1CCCC(C)C(C)C1 | N=c1ccccc(=O)o1 | 157.556 | 35.8427 | 0.77267 | 3 | 1 | 14 | 54.06 |
CC1C2OC(C1=C)S2(=O)=O | C=C1C(C)C2OC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | C=C1CC2OC1S2(=O)=O | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
CC1=CC2=NC(=O)CN2S1 | CC1=CC2=NC(=O)CN2S1 | true | CC1CC2CC(C)CC2C1 | O=C1CN2SC=CC2=N1 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
ClC1=CNC=C1OCC#N | N#CCOc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 156.572 | 36.9107 | 1.57048 | 2 | 1 | 15 | 48.81 |
NN1C(=O)NC2=CSC=C12 | Nn1c(=O)[nH]c2cscc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2cscc2[nH]1 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
O=C1CCC2NC1S2(=O)=O | O=C1CCC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=C1CCC2NC1S2(=O)=O | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 63.24 |
CN1C2CCCC1S2(=O)=O | CN1C2CCCC1S2(=O)=O | true | CC1C2CCCC1C2(C)C | O=S1(=O)C2CCCC1N2 | 161.226 | 38.1098 | 0.1827 | 3 | 0 | 21 | 37.38 |
NC(=S)NC(=C)C(=C)C=C | C=CC(=C)C(=C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 154.238 | 48.3981 | 1.0755 | 1 | 2 | 20 | 38.05 | |
CS(=O)(=O)C1=NN(O)C=C1 | CS(=O)(=O)c1ccn(O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 162.17 | 32.5213 | -0.4761 | 5 | 1 | 16 | 72.19 |
NC(=S)NC(=N)C(=C)C#N | C=C(C#N)C(=N)NC(N)=S | false | CCC(C)C(C)CC(C)C | 154.198 | 42.4008 | -0.12335 | 3 | 3 | 16 | 85.69 | |
CC(=O)C1=CS(=O)(=O)C=C1 | CC(=O)C1=CS(=O)(=O)C=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=C1 | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CC(O)C=CN(N)C(N)=S | CC(O)C=CN(N)C(N)=S | true | CC(C)CCC(C)C(C)C | 161.23 | 43.6326 | -0.6998 | 3 | 3 | 21 | 75.51 | |
CN=C1OC=C2SC=NN12 | CN=c1occ2scnn12 | false | CCC1CCC2CCCC12 | N=c1occ2scnn12 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
S=C1NCCC2NC2CN1 | S=C1NCCC2NC2CN1 | true | CC1CCCC2CC2CC1 | S=C1NCCC2NC2CN1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 46 |
ClC1=CSC=C1C1COC1 | Clc1cscc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)cs1 | 174.652 | 42.889 | 2.5153 | 2 | 0 | 17 | 9.23 |
C=C1CC(=C)NS(=O)(=O)C1 | C=C1CC(=C)NS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CC(=C)NS(=O)(=O)C1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC=C1CNC=CS1(=O)=O | CC=C1CNC=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CNC=CS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
CC12CCC(C1O)S2(=O)=O | CC12CCC(C1O)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 162.21 | 36.3536 | -0.3032 | 3 | 1 | 20 | 54.37 |
OS(=O)(=O)C1(CNC1)C=C | C=CC1(S(=O)(=O)O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 163.198 | 37.3463 | -0.5978 | 3 | 2 | 19 | 66.4 |
ClC1=CN(CCC=O)N=C1 | O=CCCn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 158.588 | 37.918 | 1.1255 | 3 | 0 | 17 | 34.89 |
CN1CCC2=C(Cl)C=CN12 | CN1CCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | c1cc2n(c1)NCC2 | 156.616 | 42.154 | 1.2654 | 2 | 0 | 19 | 8.17 |
NS(=O)(=O)C1CC(O1)C=C | C=CC1CC(S(N)(=O)=O)O1 | false | CCC1CC(C(C)(C)C)C1 | C1COC1 | 163.198 | 36.5822 | -0.4241 | 3 | 1 | 19 | 69.39 |
CC1=C2C(NS2(=O)=O)=CN1 | Cc1[nH]cc2c1S(=O)(=O)N2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Nc2c[nH]cc21 | 158.182 | 36.3382 | 0.43732 | 2 | 2 | 16 | 61.96 |
OC1=C(Cl)C=C(S1)N1CC1 | Oc1sc(N2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(N2CC2)c1 | 175.64 | 43.2068 | 1.9271 | 3 | 1 | 16 | 23.24 |
CCC(N)C1=NSN=C1C | CCC(N)c1nsnc1C | false | CCC(C)C1CCCC1C | c1cnsn1 | 157.242 | 41.8654 | 1.25632 | 4 | 1 | 21 | 51.8 |
CC1=C2C(=C)COC2=CS1 | C=C1COc2csc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2cscc21 | 152.218 | 43.585 | 2.46212 | 2 | 0 | 18 | 9.23 |
NC1=CSC2=C1CNC2=O | Nc1csc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2ccsc21 | 154.194 | 39.9016 | 0.5737 | 3 | 2 | 16 | 55.12 |
COC1=C(SN=C1C)C#N | COc1c(C)nsc1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 38.118 | 1.3318 | 4 | 0 | 16 | 45.91 |
OCC1=CC=C(CC#N)S1 | N#CCc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.206 | 39.5588 | 1.30648 | 3 | 1 | 17 | 44.02 |
CC1=C(N)C2=C(O1)N=CS2 | Cc1oc2ncsc2c1N | false | CC1CC2CCCC2C1C | c1cc2scnc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1COS(=O)(=O)CN1C | CC1COS(=O)(=O)CN1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CNCCO1 | 165.214 | 36.9638 | -0.3758 | 4 | 0 | 21 | 46.61 |
CC1=COS(=O)(=O)OC1=C | C=C1OS(=O)(=O)OC=C1C | false | CC1CCC(C)(C)CC1C | C=C1C=COS(=O)(=O)O1 | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
NS(=O)(=O)C1(CC1O)C#C | C#CC1(S(N)(=O)=O)CC1O | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 161.182 | 35.295 | -1.5885 | 3 | 2 | 17 | 80.39 |
COCC(N)=CS(N)(=O)=O | COCC(N)=CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 37.2536 | -1.2786 | 4 | 2 | 20 | 95.41 | |
O=S1(=O)NC2C3C=CC1C23 | O=S1(=O)NC2C3C=CC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)NC2C3C=CC1C32 | 157.194 | 35.7515 | -0.5276 | 2 | 1 | 17 | 46.17 |
COCCC1=CNSC1=N | COCCc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 158.226 | 40.1044 | 0.74457 | 3 | 2 | 20 | 48.87 |
N=C1NC=C(CNC=O)S1 | N=c1[nH]cc(CNC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 37.4281 | -0.19833 | 3 | 3 | 17 | 68.74 |
NC(=S)NC(=NC=C)C#N | C=CN=C(C#N)NC(N)=S | false | CCCC(CC)CC(C)C | 154.198 | 43.1661 | -0.11482 | 3 | 2 | 16 | 74.2 | |
CCNC1=NC(CO)=NS1 | CCNc1nc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 39.9955 | 0.4622 | 5 | 2 | 19 | 58.04 |
O=S(=O)(CC#N)NC1CC1 | N#CCS(=O)(=O)NC1CC1 | false | CCCC(C)(C)CC1CC1 | C1CC1 | 160.198 | 35.5575 | -0.40822 | 3 | 1 | 18 | 69.96 |
C=NN1C=C2SC=NC2=C1 | C=Nn1cc2ncsc2c1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]cc2s1 | 151.194 | 42.557 | 1.5615 | 4 | 0 | 15 | 30.18 |
ClC1=CC=CC2=CSC=C12 | Clc1cccc2cscc12 | false | CC1CCCC2CCCC12 | c1ccc2cscc2c1 | 168.648 | 46.835 | 3.5547 | 1 | 0 | 15 | 0 |
CC=NN(C)S(=O)(=O)C#N | CC=NN(C)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 161.186 | 36.4618 | -0.26522 | 4 | 0 | 17 | 73.53 | |
OC1CNC1C1=CSC=N1 | OC1CNC1c1cscn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCN2)cs1 | 156.21 | 38.8645 | 0.1483 | 4 | 2 | 18 | 45.15 |
CS(=O)(=O)N(CC#C)N=C | C#CCN(N=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.198 | 39.9318 | -0.5032 | 3 | 0 | 18 | 49.74 |
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